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ID: ALA4787268
Max Phase: Preclinical
Molecular Formula: C18H13N7
Molecular Weight: 327.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1cnc2c(Nc3ccc4c(-n5cccn5)nccc4c3)n[nH]c2c1
Standard InChI: InChI=1S/C18H13N7/c1-3-15-16(19-7-1)17(24-23-15)22-13-4-5-14-12(11-13)6-9-20-18(14)25-10-2-8-21-25/h1-11H,(H2,22,23,24)
Standard InChI Key: XCIOVXDWUWYQHU-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 4 2320 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 327.35 | Molecular Weight (Monoisotopic): 327.1232 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: 3.23 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.78 |
References
| 1. Panarese JD,Engers DW,Wu YJ,Guernon JM,Chun A,Gregro AR,Bender AM,Capstick RA,Wieting JM,Bronson JJ,Macor JE,Westphal R,Soars M,Engers JE,Felts AS,Rodriguez AL,Emmitte KA,Jones CK,Blobaum AL,Conn PJ,Niswender CM,Hopkins CR,Lindsley CW. (2019) The discovery of VU0652957 (VU2957, Valiglurax): SAR and DMPK challenges en route to an mGlu PAM development candidate., 29 (2.0): [PMID:30503632] [10.1016/j.bmcl.2018.10.050] |
Source
Source(1):